EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070224

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070224


InChI Key	MJRAWDJHNNPSHG-UHFFFAOYSA-N
Smiles	CCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O
InChI	InChI=1S/C18H13N3O4/c1-2-21-17(24)11-12(18(21)25)14(20)10-9(13(11)19)15(22)7-5-3-4-6-8(7)16(10)23/h3-6H,2,19-20H2,1H3

InChI Key

MJRAWDJHNNPSHG-UHFFFAOYSA-N

Smiles

CCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1c(cccc1)c3=O

InChI

InChI=1S/C18H13N3O4/c1-2-21-17(24)11-12(18(21)25)14(20)10-9(13(11)19)15(22)7-5-3-4-6-8(7)16(10)23/h3-6H,2,19-20H2,1H3

Property Name	Value
Molecular Formula	C18H13N3O4
Molecular Weight	335.09
AlogP	0.45
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	125.25
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H13N3O4

Molecular Weight

335.09

AlogP

0.45

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

125.25

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	65121-70-2
NORMAN SUSDAT
PubChem	103214
ChemSpider	93218.0

Resources

Reference

CAS NUMBER

65121-70-2

NORMAN SUSDAT

PubChem

103214

ChemSpider

93218.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1H-NAPHTH[2,3-F]ISOINDOLE-1,3,5,10(2H)-TETRONE, 4,11-DIAMINO-2-ETHYL-

Structure

Physicochemical Descriptors

Cross References